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[ CAS No. 33631-05-9 ] {[proInfo.proName]}

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Chemical Structure| 33631-05-9
Chemical Structure| 33631-05-9
Structure of 33631-05-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 33631-05-9 ]

CAS No. :33631-05-9 MDL No. :MFCD04114161
Formula : C5H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :HQNIMNQVKVPZES-UHFFFAOYSA-N
M.W : 110.11 Pubchem ID :820936
Synonyms :

Calculated chemistry of [ 33631-05-9 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.66
TPSA : 59.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.65
Log Po/w (XLOGP3) : 0.15
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : -0.45
Log Po/w (SILICOS-IT) : 0.25
Consensus Log Po/w : 0.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.17
Solubility : 7.41 mg/ml ; 0.0673 mol/l
Class : Very soluble
Log S (Ali) : -0.95
Solubility : 12.4 mg/ml ; 0.113 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.03
Solubility : 10.3 mg/ml ; 0.0938 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 33631-05-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 33631-05-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 33631-05-9 ]
  • Downstream synthetic route of [ 33631-05-9 ]

[ 33631-05-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 19798-80-2 ]
  • [ 33631-05-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 19, p. 5793 - 5802
[2] Organic Preparations and Procedures International, 1997, vol. 29, # 1, p. 117 - 122
  • 2
  • [ 1026394-00-2 ]
  • [ 33631-05-9 ]
Reference: [1] Organic Preparations and Procedures International, 1997, vol. 29, # 1, p. 117 - 122
  • 3
  • [ 107-20-0 ]
  • [ 33631-05-9 ]
  • [ 896139-85-8 ]
Reference: [1] Patent: CN106496222, 2017, A, . Location in patent: Paragraph 0067; 0069
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